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Bad Calculated Bond Lengths

List of molecules with calculated bond lengths that differ by more than 0.050 Å from experimental bond lengths.

Calculated at QCISD/TZVP

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 4.861 2.401
Mg2 Magnesium diatomic rMgMg 3.891 5.840 1.949
H2SO4 Sulfuric acid rOH 0.970 2.812 1.842
VO Vanadium monoxide rVO 1.589 0.777 -0.812
CH3CH2SH ethanethiol rCH 1.095 1.836 0.741
Ar2 Argon dimer rArAr 3.758 4.317 0.559
C3H6O 2-Propen-1-ol rOH 0.960 1.498 0.538
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.089 -0.451
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.534 0.443
CH3CH2SH ethanethiol rCH 1.089 1.522 0.433
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.092 -0.430
CH3CH2SH ethanethiol rCH 1.092 1.522 0.430
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.518 0.426
Be2 Beryllium diatomic rBeBe 2.460 2.052 -0.408
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.089 -0.407
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.501 0.390
NH3NH3 Ammonia Dimer rCC 1.394 1.013 -0.381
NH3NH3 Ammonia Dimer rCC 1.394 1.013 -0.381
NH3NH3 Ammonia Dimer rCC 1.389 1.014 -0.375
NH3NH3 Ammonia Dimer rCC 1.389 1.015 -0.374
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.410 0.323
C3H3NO Oxazole rCH 1.075 1.395 0.320
CH3CH2SH ethanethiol rCC 1.528 1.836 0.308
C4H8O2 Ethyl acetate rCO 1.203 1.507 0.304
CH3CH2SH ethanethiol rCS 1.820 1.522 -0.298
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.516 0.291
K2 Potassium dimer rKK 3.905 4.192 0.287
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.277 0.237
LiK Lithium Potassium rLiK 3.270 3.461 0.191
ClF3 Chlorine trifluoride rFCl 1.597 1.771 0.174
ClF3 Chlorine trifluoride rFCl 1.597 1.771 0.174
CaH Calcium monohydride rHCa 2.003 2.174 0.172
Na2 Sodium diatomic rNaNa 3.079 3.242 0.164
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.088 -0.152
NaK Sodium Potassium rNaK 3.589 3.708 0.119
C5H8O Cyclopentanone rCH 1.095 1.210 0.115
C3H3NO Oxazole rCN 1.395 1.289 -0.106
C12H8 biphenylene rCC 1.524 1.424 -0.100
CO Carbon monoxide rCO 1.128 1.211 0.083
C12H8 biphenylene rCC 1.432 1.512 0.080
CHCCH2CH3 1-Butyne rCC 1.457 1.533 0.076
ClF3 Chlorine trifluoride rFCl 1.697 1.771 0.074
ClF3 Chlorine trifluoride rFCl 1.697 1.771 0.074
BN boron nitride rBN 1.325 1.251 -0.074
C2 Carbon diatomic rCC 1.243 1.313 0.070
TiO Titanium monoxide rO=Ti 1.620 1.685 0.065
B2 Boron diatomic rBB 1.590 1.525 -0.065
ScF Scandium monofluoride rFSc 1.788 1.851 0.063
BeCl2 Beryllium chloride rBeCl 1.750 1.812 0.062
GaCl3 Gallium trichloride rClGa 2.180 2.120 -0.060
HClO4 perchloric acid rOCl 1.404 1.461 0.057
SCl sulfur monochloride rSCl 1.975 2.031 0.056
SCl sulfur monochloride rSCl 1.975 2.031 0.056
TiCl Titanium Monochloride rClTi 2.265 2.320 0.056
Cl2 Chlorine diatomic rClCl 1.988 2.041 0.053
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.083 0.053
NaF sodium fluoride rNaF 1.926 1.976 0.050
57 molecules.